The Levy constrained search formalism is a useful way to reason about density functional theory. It finds the minimum energy using two nested searches. The inner search seeks the minimum energy wavefunction for a particular density. The outer search seeks the density with the minimum energy.
This could be directly implemented using VMC. The main ingredient is energy minimization subject to a density constraint. Has anyone done this?
It wouldn't be very efficient compared to optimizing the VMC energy directly, but it would make an interesting connection between the methods.
Thursday, August 27, 2009
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